tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate

C28H25N3O5 — CID 177498806

IUPACtert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate
SMILESC=C(C(=O)OC)[C@@]1(CC(=C(C#N)C#N)c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C28H25N3O5/c1-18(24(32)35-5)28(15-21(20(16-29)17-30)19-11-7-6-8-12-19)22-13-9-10-14-23(22)31(25(28)33)26(34)36-27(2,3)4/h6-14H,1,15H2,2-5H3/t28-/m1/s1
InChIKeyQTKWLSZBICGMGQ-MUUNZHRXSA-N
MW483.52 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate (PubChem CID 177498806) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate
PubChem CID177498806
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Nametert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate
SMILESC=C(C(=O)OC)[C@@]1(CC(=C(C#N)C#N)c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C28H25N3O5/c1-18(24(32)35-5)28(15-21(20(16-29)17-30)19-11-7-6-8-12-19)22-13-9-10-14-23(22)31(25(28)33)26(34)36-27(2,3)4/h6-14H,1,15H2,2-5H3/t28-/m1/s1
InChIKeyQTKWLSZBICGMGQ-MUUNZHRXSA-N
XLogP4.83
TPSA120.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
CID 72662430
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3S,3'R,4'S,5'R)-3'-(2,2-dicyanoethenyl)-1'-hydroxy-4'-naphthalen-1-yl-2-oxo-5'-phenylspiro[indole-3,2'-pyrrolidine]-1-carboxylate
CID 166441608
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
CID 162678728
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate (CID 177498806) is tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate is C=C(C(=O)OC)[C@@]1(CC(=C(C#N)C#N)c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate?
The InChIKey is QTKWLSZBICGMGQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-18(24(32)35-5)28(15-21(20(16-29)17-30)19-11-7-6-8-12-19)22-13-9-10-14-23(22)31(25(28)33)26(34)36-27(2,3)4/h6-14H,1,15H2,2-5H3/t28-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3,3-dicyano-2-phenylprop-2-enyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 177498806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).